N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclopentanecarboxamide

C18H21N3O3S — CID 3298863

IUPACN-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclopentanecarboxamide
SMILESCc1ccccc1-n1nc2c(c1NC(=O)C1CCCC1)CS(=O)(=O)C2
InChIInChI=1S/C18H21N3O3S/c1-12-6-2-5-9-16(12)21-17(19-18(22)13-7-3-4-8-13)14-10-25(23,24)11-15(14)20-21/h2,5-6,9,13H,3-4,7-8,10-11H2,1H3,(H,19,22)
InChIKeyJBLSNMHPAYNGNH-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.74
Rot. Bonds3

About N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclopentanecarboxamide

N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclopentanecarboxamide (PubChem CID 3298863) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclopentanecarboxamide
PubChem CID3298863
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC NameN-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclopentanecarboxamide
SMILESCc1ccccc1-n1nc2c(c1NC(=O)C1CCCC1)CS(=O)(=O)C2
InChIInChI=1S/C18H21N3O3S/c1-12-6-2-5-9-16(12)21-17(19-18(22)13-7-3-4-8-13)14-10-25(23,24)11-15(14)20-21/h2,5-6,9,13H,3-4,7-8,10-11H2,1H3,(H,19,22)
InChIKeyJBLSNMHPAYNGNH-UHFFFAOYSA-N
XLogP2.74
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclopentanecarboxamide?
The IUPAC name of N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclopentanecarboxamide (CID 3298863) is N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclopentanecarboxamide.
What is the SMILES notation for N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclopentanecarboxamide?
The canonical SMILES for N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclopentanecarboxamide is Cc1ccccc1-n1nc2c(c1NC(=O)C1CCCC1)CS(=O)(=O)C2.
What is the InChIKey of N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclopentanecarboxamide?
The InChIKey is JBLSNMHPAYNGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-12-6-2-5-9-16(12)21-17(19-18(22)13-7-3-4-8-13)14-10-25(23,24)11-15(14)20-21/h2,5-6,9,13H,3-4,7-8,10-11H2,1H3,(H,19,22).
What are the key properties of N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclopentanecarboxamide?
N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclopentanecarboxamide has a molecular weight of 359.45 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclopentanecarboxamide is sourced from PubChem (CID 3298863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).